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BioLiP

PDB CCD ID: SU6
Number of entries in BioLiP: 2
Chemical formula: C18 H18 N2 O3
InChI: InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c([nH]c1/C=C\2/c3ccccc3NC2=O)C)CCC(=O)O
ACDLabs 12.01O=C(O)CCc1c(c(nc1C)/C=C3/c2ccccc2NC3=O)C
CACTVS 3.370Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1CCC(O)=O
CACTVS 3.370Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1CCC(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c([nH]c1C=C2c3ccccc3NC2=O)C)CCC(=O)O
Name:3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid;
SU6668
ChEMBL: CHEMBL274654
DrugBank: DB12072
ZINC: ZINC000003834032
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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